1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)amino]propan-2-ol

C10H13BClNO2 — CID 90145687

IUPAC1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)amino]propan-2-ol
SMILESCC(O)CNB1OCc2cc(Cl)ccc21
InChIInChI=1S/C10H13BClNO2/c1-7(14)5-13-11-10-3-2-9(12)4-8(10)6-15-11/h2-4,7,13-14H,5-6H2,1H3
InChIKeyMASCRNGIOACPOT-UHFFFAOYSA-N
MW225.48 g/mol
LogP0.54
Rot. Bonds3

About 1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)amino]propan-2-ol

1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)amino]propan-2-ol (PubChem CID 90145687) has the molecular formula C10H13BClNO2 and a molecular weight of 225.48 g/mol. Its IUPAC name is 1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)amino]propan-2-ol
PubChem CID90145687
Molecular FormulaC10H13BClNO2
Molecular Weight225.48 g/mol
Exact Mass225.07
IUPAC Name1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)amino]propan-2-ol
SMILESCC(O)CNB1OCc2cc(Cl)ccc21
InChIInChI=1S/C10H13BClNO2/c1-7(14)5-13-11-10-3-2-9(12)4-8(10)6-15-11/h2-4,7,13-14H,5-6H2,1H3
InChIKeyMASCRNGIOACPOT-UHFFFAOYSA-N
XLogP0.54
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.48
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-[(5-chloro-2-fluorophenyl)methylamino]propan-2-ol
CID 82471992
(2R)-1-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]propan-2-ol
CID 97357898
1-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-methylbutan-2-ol
CID 115720479
4-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]pentan-2-ol
CID 113376014
(2R)-1-[(6-chloro-2,3-dihydro-1H-inden-1-yl)amino]propan-2-ol
CID 103906751
(2R)-1-(2-bromo-5-chloroanilino)propan-2-ol
CID 106932356
4-chloro-2-[(2-hydroxypropylamino)methyl]phenol
CID 43499358
(2S)-1-[1-(2,5-dichlorophenyl)ethylamino]propan-2-ol
CID 103906527
(2R)-1-[[(1S)-1-(2,5-dichlorophenyl)ethyl]amino]propan-2-ol
CID 93082097
(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]propan-2-ol
CID 93082094
1-(2-amino-4-chloroanilino)propan-2-ol
CID 15932693
1-(2-bromo-5-chloroanilino)propan-2-ol
CID 81281043

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)amino]propan-2-ol?
The IUPAC name of 1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)amino]propan-2-ol (CID 90145687) is 1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)amino]propan-2-ol.
What is the SMILES notation for 1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)amino]propan-2-ol?
The canonical SMILES for 1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)amino]propan-2-ol is CC(O)CNB1OCc2cc(Cl)ccc21.
What is the InChIKey of 1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)amino]propan-2-ol?
The InChIKey is MASCRNGIOACPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BClNO2/c1-7(14)5-13-11-10-3-2-9(12)4-8(10)6-15-11/h2-4,7,13-14H,5-6H2,1H3.
What are the key properties of 1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)amino]propan-2-ol?
1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)amino]propan-2-ol has a molecular weight of 225.48 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)amino]propan-2-ol is sourced from PubChem (CID 90145687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).